6-ethoxy-3-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 854460
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1c(=O)[nH]c2c(c1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C20H24N4O3/c1-3-27-15-4-5-17-13(9-15)8-14(20(26)21-17)10-24-7-6-19-16(11-24)18(12-25)22-23(19)2/h4-5,8-9,25H,3,6-7,10-12H2,1-2H3,(H,21,26)
• InChIKey: ZCJPKLJVDGWKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.737436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6330649
• LogD (pH = 7.4): 0.6885428
• Log P: 0.8174484
• 摩尔折射率: 117.4568 cm^3
• 极化性: 39.21921 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 5